1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene

C23H39I — CID 170105041

IUPAC1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene
SMILESCCC(C)(C)CCCc1cc(C)c(C)c(CCCC(C)(C)I)c1C
InChIInChI=1S/C23H39I/c1-9-22(5,6)14-10-12-20-16-17(2)18(3)21(19(20)4)13-11-15-23(7,8)24/h16H,9-15H2,1-8H3
InChIKeyLBTCJCBBWKBVGJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP7.91
Rot. Bonds9

About 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene

1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene (PubChem CID 170105041) has the molecular formula C23H39I and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene
PubChem CID170105041
Molecular FormulaC23H39I
Molecular Weight442.47 g/mol
Exact Mass442.21
IUPAC Name1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene
SMILESCCC(C)(C)CCCc1cc(C)c(C)c(CCCC(C)(C)I)c1C
InChIInChI=1S/C23H39I/c1-9-22(5,6)14-10-12-20-16-17(2)18(3)21(19(20)4)13-11-15-23(7,8)24/h16H,9-15H2,1-8H3
InChIKeyLBTCJCBBWKBVGJ-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene (CID 170105041) is 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene is CCC(C)(C)CCCc1cc(C)c(C)c(CCCC(C)(C)I)c1C.
What is the InChIKey of 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene?
The InChIKey is LBTCJCBBWKBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39I/c1-9-22(5,6)14-10-12-20-16-17(2)18(3)21(19(20)4)13-11-15-23(7,8)24/h16H,9-15H2,1-8H3.
What are the key properties of 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene?
1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene has a molecular weight of 442.47 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 170105041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).